Van der Waals twistronics in a MoS2/WS2 heterostructure

Electronic Properties of Twisted hBN/NbSe2 Hetero-structure and Its Application as an Electrode in Lithium-Ion Battery: First-Principle Study

“…In this work, we have calculated the electronic properties of the heterostructure in different twist angles and showed its potential application as an anode material for lithium-ion battery, where we carried out first-principles-based calculations using DFT methodology. , All the calculations are performed using Quantum ATK, which uses numerical linear combinations of atomic orbitals basis sets. We have adopted the spin-polarized generalized gradient approximation using the Perdew–Burke–Ernzerhof parametrization technique (PBE technique) to consider the electron exchange–correlation interactions.…”

Twistronics in two-dimensional transition metal dichalcogenide (TMD)-based van der Waals interface

“…Hence, stacking provides a convenient approach to manipulating the functionality of TMDs. Moreover, there are numerous engineering techniques, such as chemical functionalizing, 16 doping, 17 mechanical loading, 18 or strain engineering 19 and application of twist, 20,21 that can be used to modify the physical properties of a 2D material.…”

CrXY (X/Y = S, Se, Te) monolayers as efficient anode materials for Li and Na-ion batteries: a first-principles study

“…Transition metal dichalcogenides (TMDs) are a broad class of two-dimensional (2D) materials with high surface areas and exceptional electrical and chemical characteristics 18,19 also TMDs have many excellent qualities, including an outstanding capacity for charge transfer, 20 a high surface to volume ratio, 21 an energy band gap that can be controlled by the number of layers, 22 a potent interaction with light, and mechanical toughness. 23,24 They have been proposed as suitable electrode materials for sodium-ion batteries (SIBs) as well as lithium-ion batteries (LIBs).…”